OpenMM | 蛋白质的分子动力学轨迹分析

环境

• Python=3.8
• OpenMM=7.6

蛋白质的分子动力学轨迹分析

导入库

import MDAnalysis as mda
from MDAnalysis.analysis import align, rms
from MDAnalysis.tests.datafiles import PSF, DCD #These are testing files from MDanalysis, when using your own MD files don't need to import this anymore

'''
Packages to visualize, plot data, and utilities
'''

import pandas as pd
import matplotlib as mpl
from matplotlib import pyplot as plt
import seaborn as sns
import py3Dmol
import progressbar # Not needed but useful to see analysis progress


%matplotlib inline
%config Completer.use_jedi = False

 查看MDAnalysis版本

mda.__version__

'2.0.0'

载入数据